11136782 Wcorina 10100417203D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 128132 0 1 0 0 0 0 0999 V2000 3.4309 -2.2839 -4.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -2.0057 -0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 -0.7665 -3.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -4.5399 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -0.1854 -8.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 0.1861 -1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 0.0343 -1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6992 2.9803 -7.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -5.2115 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3431 2.1110 -15.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -2.5597 -2.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -1.8819 -4.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -2.5071 -1.2999 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7109 -3.0397 -2.7539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -3.5371 2.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 -0.1863 -6.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 1.1698 -8.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5174 3.8660 -9.9094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -6.7945 2.9998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -2.7637 -2.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4177 -2.1158 -3.4418 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4489 -4.2321 -3.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 -3.3593 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -4.5699 -4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 -3.1039 -2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -2.3256 -3.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -2.3981 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 -2.4532 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -6.0384 -4.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -2.2583 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4614 -2.4394 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5330 -3.4289 -3.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -1.7968 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -1.1929 -4.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -3.5274 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -6.3762 -6.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5180 -1.9047 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -4.7708 2.8032 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0418 0.9358 -6.9586 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7981 -0.9523 -6.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2772 -1.8754 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0174 0.1490 -6.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 -1.3557 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -4.4231 4.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7137 -1.3389 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7680 0.1479 -7.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -0.4585 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0856 2.4653 -9.8114 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2408 0.9873 -5.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4638 2.2247 -8.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -3.6924 4.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -5.6071 2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2952 1.5452 -9.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8429 1.6968 -11.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2808 1.8193 -4.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3251 0.9202 -6.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -2.3136 4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -4.4006 5.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4030 2.5883 -4.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4473 1.6892 -6.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8162 2.6437 -11.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3753 0.8850 -12.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.6434 5.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 -3.7304 5.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4853 2.5251 -5.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -2.3519 5.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3202 2.7844 -12.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8760 1.0217 -13.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8489 1.9746 -13.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -2.1337 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -1.2521 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -4.8666 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -4.4030 -3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -3.5849 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -4.2044 -3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -3.9354 -5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -4.3990 -4.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 -2.5930 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -6.6729 -3.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -6.2093 -4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -1.4842 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -2.2229 -5.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -2.7502 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4450 -3.9243 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5905 -3.1644 -3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -2.5255 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -1.7073 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -5.7417 -6.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -6.2053 -6.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -7.4223 -6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -1.9133 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -5.3315 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8184 1.8923 -6.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -0.3917 -6.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0215 -1.9087 -6.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3488 -1.8584 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 -2.7273 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5352 -0.1019 -5.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3099 -0.7671 -6.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 -0.9314 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -3.7876 4.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -5.3394 4.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 -0.9017 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3298 0.0803 -5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4580 0.5654 -9.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3531 2.2556 -10.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0648 1.8143 -9.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9914 0.5108 -9.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4353 1.8686 -4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2957 0.2667 -7.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -1.7600 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -5.4775 5.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7277 4.4921 -9.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 4.0854 -9.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 -7.3328 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -7.1109 3.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 1.0416 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4340 3.2388 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2946 1.6365 -7.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1826 3.2741 -10.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6182 0.1431 -12.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -0.5662 4.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -4.2836 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3618 3.1262 -5.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -1.8283 5.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0802 3.5243 -13.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5107 0.3871 -14.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1134 1.5557 -15.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 27 2 0 0 0 0 3 34 2 0 0 0 0 4 35 2 0 0 0 0 5 46 2 0 0 0 0 6 47 1 0 0 0 0 6117 1 0 0 0 0 7 47 2 0 0 0 0 8 50 2 0 0 0 0 9 52 2 0 0 0 0 10 69 1 0 0 0 0 10128 1 0 0 0 0 20 11 1 0 0 0 0 11 26 1 0 0 0 0 11 78 1 0 0 0 0 21 12 1 0 0 0 0 12 34 1 0 0 0 0 12 82 1 0 0 0 0 13 27 1 0 0 0 0 30 13 1 0 0 0 0 13 83 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 85 1 0 0 0 0 15 35 1 0 0 0 0 38 15 1 0 0 0 0 15 97 1 0 0 0 0 16 40 1 0 0 0 0 16 46 1 0 0 0 0 16104 1 0 0 0 0 39 17 1 0 0 0 0 17 50 1 0 0 0 0 17105 1 0 0 0 0 48 18 1 0 0 0 0 18113 1 0 0 0 0 18114 1 0 0 0 0 19 52 1 0 0 0 0 19115 1 0 0 0 0 19116 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 70 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 21 71 1 0 0 0 0 22 24 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 25 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 29 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 28 1 0 0 0 0 25 32 2 0 0 0 0 28 31 1 0 0 0 0 28 37 2 0 0 0 0 29 36 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 81 1 0 0 0 0 31 41 2 0 0 0 0 32 84 1 0 0 0 0 33 47 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 40 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 43 1 0 0 0 0 37 91 1 0 0 0 0 38 44 1 0 0 0 0 38 52 1 0 0 0 0 38 92 1 0 0 0 0 39 42 1 0 0 0 0 39 46 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 41 45 1 0 0 0 0 41 96 1 0 0 0 0 42 49 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43 45 2 0 0 0 0 43100 1 0 0 0 0 44 51 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 0 0 0 0 48 50 1 0 0 0 0 48 53 1 0 0 0 0 48106 1 0 0 0 0 49 55 2 0 0 0 0 49 56 1 0 0 0 0 51 57 2 0 0 0 0 51 58 1 0 0 0 0 53 54 1 0 0 0 0 53107 1 0 0 0 0 53108 1 0 0 0 0 54 61 2 0 0 0 0 54 62 1 0 0 0 0 55 59 1 0 0 0 0 55109 1 0 0 0 0 56 60 2 0 0 0 0 56110 1 0 0 0 0 57 63 1 0 0 0 0 57111 1 0 0 0 0 58 64 2 0 0 0 0 58112 1 0 0 0 0 59 65 2 0 0 0 0 59118 1 0 0 0 0 60 65 1 0 0 0 0 60119 1 0 0 0 0 61 67 1 0 0 0 0 61120 1 0 0 0 0 62 68 2 0 0 0 0 62121 1 0 0 0 0 63 66 2 0 0 0 0 63122 1 0 0 0 0 64 66 1 0 0 0 0 64123 1 0 0 0 0 65124 1 0 0 0 0 66125 1 0 0 0 0 67 69 2 0 0 0 0 67126 1 0 0 0 0 68 69 1 0 0 0 0 68127 1 0 0 0 0 M END > 11136782 > 1 > 1720 > 11 > 11 > 26 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADCzBngQ+zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgIZvrCkbOUcAhm1hHI2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid > (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2R)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid > (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-keto-butyric acid > InChI=1S/C50H59N9O10/c1-2-3-17-38(48(67)59-42(27-44(62)63)50(69)57-39(45(52)64)24-30-12-6-4-7-13-30)56-49(68)41(26-33-28-53-37-18-11-10-16-35(33)37)55-43(61)29-54-47(66)40(25-31-14-8-5-9-15-31)58-46(65)36(51)23-32-19-21-34(60)22-20-32/h4-16,18-22,28,36,38-42,53,60H,2-3,17,23-27,29,51H2,1H3,(H2,52,64)(H,54,66)(H,55,61)(H,56,68)(H,57,69)(H,58,65)(H,59,67)(H,62,63)/t36-,38-,39-,40+,41+,42-/m0/s1 > DWHRPZRXNRDAQF-KCTXSUAESA-N > 0.8 > 945.438489 > C50H59N9O10 > 946.05776 > CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)N > CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)N > 317 > 945.438489 > 0 > 69 > 6 > 0 > 0 > 0 > 0 > 1 > 384 > 1 5 255 > 20 11 6 21 12 6 30 13 5 14 31 8 14 32 8 38 15 5 39 17 5 48 18 5 25 28 8 25 32 8 28 31 8 28 37 8 31 41 8 37 43 8 41 45 8 43 45 8 49 55 8 49 56 8 51 57 8 51 58 8 54 61 8 54 62 8 55 59 8 56 60 8 57 63 8 58 64 8 59 65 8 60 65 8 61 67 8 62 68 8 63 66 8 64 66 8 67 69 8 68 69 8 $$$$